Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules

A set of contracted Gaussian bases generated with the Generator Coordinate Hartree-Fock method for first-row atoms (H, Li-Ne) is applied to perform mo lecular ab initio calculations. The primitives 18s 12p Gaussian basis sets were contracted to (5s) for H atom and (7s 5p) for Li-Ne atoms by a standar d procedure and enriched with polarization functions in order to perform th e calculations. The contracted Gaussian basis sets are then tested for H-2, BH, B-2, C-2, N-2, O-2, F-2, HF, LiF, BeO, BF, CN-, CO and NO+ molecular s pecies. The molecular properties of interest are Koopmans' ionization poten tial, bond distances and vibrational frequencies at MP2 level and dipole mo ments at HF and MP2 levels, The results obtained show that the contracted G aussian bases used in this work is a useful alternative for ab initio molec ular calculations, and that the Generator Coordinate Hartree-Fock method is a legitimate alternative for selection of contracted and polarized Gaussia n basis sets. (C) 2001 Elsevier Science B.V. All rights reserved.